2-Chloro-4-(2,5-dimethyl-pyrrol-1-yl)-benzoic acid
Basic information
- CAS
313701-79-0- Standard SMILES
Cc1ccc(C)n1-c1ccc(C(=O)O)c(Cl)c1- InChIKey
LNAUEAGSVLKUBO-UHFFFAOYSA-N- Molecular formula
- C13H12ClNO2
- Average molar mass
- 249.69 g/mol
- Monoisotopic mass
- 249.0556563
Names & identifiers
- Preferred name
- 2-Chloro-4-(2,5-dimethyl-pyrrol-1-yl)-benzoic acid
- IUPAC
- 2-chloro-4-(2,5-dimethylpyrrol-1-yl)benzoic acid
- English name
- 2-Chloro-4-(2,5-dimethyl-pyrrol-1-yl)-benzoic acid
- Molecular formula
- C13H12ClNO2
- Molecular weight
- 249.69
Names & synonyms
313701-79-02-chloro-4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid2-Chloro-4-(2,5-dimethyl-pyrrol-1-yl)-benzoic acid2-chloro-4-(2,5-dimethylpyrrol-1-yl)benzoic acidBIM-0038363.P001CBMicro_038386Oprea1_675577Oprea1_754490CHEMBL387115cid_767155SCHEMBL13856186BDBM42116
Show more names
2-CHLORO-4-(2,5-DIMETHYL-1H-PYRROL-1-YL)-BENZOIC ACID
Benzoic acid, 2-chloro-4-(2,5-dimethyl-1H-pyrrol-1-yl)-DTXSID301220406AKOS000103642EBC-612285SB63794DB-192527CS-0333122EU-0071154
Database identifiers
- CAS
313701-79-0- PubChem CID
- 767155
- DTXSID
DTXSID301220406- ChEMBL
CHEMBL387115- EC Number
- 191-500-9
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 42.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 287
Physicochemical properties
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 315 · H315-H318
- Precautionary statements
- 264 · P264-P280-P302+P352-P362+P364-P332+P313-P305+P351+P338+P310
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H315-H318
- Precautionary statements
- P264-P280-P302+P352-P362+P364-P332+P313-P305+P351+P338+P310
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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